340 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.421700 0.000000 0.000000 }, { 0.000000 22.141100 0.000000 }, { 0.000000 0.000000 26.340000 }] Er 7.066275 0.000000 12.806245 2.112157 Er 7.066275 11.070550 0.363755 2.112152 Er 2.355425 0.000000 13.533755 2.112142 Er 2.355425 11.070550 25.976245 2.112154 H 8.184631 19.716650 2.929008 0.133546 H 8.585053 18.002928 1.174764 0.130586 H 8.109257 17.856797 22.209888 0.133378 H 7.680570 19.528450 20.463546 0.134189 H 5.517348 20.843632 3.742914 0.110721 H 5.506984 20.898984 6.055566 0.108879 H 6.587653 16.712102 25.536630 0.106300 H 7.181220 14.509063 25.871148 0.120017 H 1.444347 15.339354 24.517272 0.121393 H 0.827225 17.555678 24.135342 0.114195 H 8.566210 1.326252 19.670712 0.112750 H 8.552077 1.339537 17.350158 0.120910 H 5.947919 2.424450 2.929008 0.133546 H 5.547497 4.138172 1.174764 0.130586 H 6.023293 4.284303 22.209888 0.133378 H 6.451980 2.612650 20.463546 0.134189 H 8.615202 1.297468 3.742914 0.110721 H 8.625566 1.242116 6.055566 0.108879 H 7.544897 5.428998 25.536630 0.106300 H 6.951330 7.632037 25.871148 0.120017 H 3.266503 6.801746 24.517272 0.121393 H 3.883625 4.585422 24.135342 0.114195 H 5.566340 20.814848 19.670712 0.112750 H 5.580473 20.801563 17.350158 0.120910 H 5.947919 8.646100 10.240992 0.133530 H 5.547497 6.932378 11.995236 0.130567 H 6.023293 6.786247 17.300112 0.133359 H 6.451980 8.457900 19.046454 0.134169 H 8.615202 9.773082 9.427086 0.110730 H 8.625566 9.828434 7.114434 0.108887 H 7.544897 5.641552 13.973370 0.106303 H 6.951330 3.438513 13.638852 0.120029 H 3.266503 4.268804 14.992728 0.121408 H 3.883625 6.485128 15.374658 0.114203 H 5.566340 12.396802 19.839288 0.112758 H 5.580473 12.410087 22.159842 0.120938 H 8.184631 13.495000 10.240992 0.133530 H 8.585053 15.208722 11.995236 0.130567 H 8.109257 15.354853 17.300112 0.133359 H 7.680570 13.683200 19.046454 0.134169 H 5.517348 12.368018 9.427086 0.110730 H 5.506984 12.312666 7.114434 0.108887 H 6.587653 16.499548 13.973370 0.106303 H 7.181220 18.702587 13.638852 0.120029 H 1.444347 17.872296 14.992728 0.121409 H 0.827225 15.655972 15.374658 0.114203 H 8.566210 9.744298 19.839288 0.112759 H 8.552077 9.731013 22.159842 0.120938 H 1.237069 2.424450 23.410992 0.133547 H 0.836647 4.138172 25.165236 0.130586 H 1.312443 4.284303 4.130112 0.133377 H 1.741130 2.612650 5.876454 0.134187 H 3.904352 1.297468 22.597086 0.110722 H 3.914716 1.242116 20.284434 0.108873 H 2.834047 5.428998 0.803370 0.106300 H 2.240480 7.632037 0.468852 0.120017 H 7.977353 6.801746 1.822728 0.121396 H 8.594475 4.585422 2.204658 0.114197 H 0.855490 20.814848 6.669288 0.112749 H 0.869623 20.801563 8.989842 0.120911 H 3.473781 19.716650 23.410992 0.133547 H 3.874203 18.002928 25.165236 0.130586 H 3.398407 17.856797 4.130112 0.133378 H 2.969720 19.528450 5.876454 0.134187 H 0.806498 20.843632 22.597086 0.110722 H 0.796134 20.898984 20.284434 0.108873 H 1.876803 16.712102 0.803370 0.106300 H 2.470370 14.509063 0.468852 0.120017 H 6.155197 15.339354 1.822728 0.121396 H 5.538075 17.555678 2.204658 0.114197 H 3.855360 1.326252 6.669288 0.112749 H 3.841227 1.339537 8.989842 0.120911 H 3.473781 13.495000 16.099008 0.133527 H 3.874203 15.208722 14.344764 0.130565 H 3.398407 15.354853 9.039888 0.133357 H 2.969720 13.683200 7.293546 0.134170 H 0.806498 12.368018 16.912914 0.110731 H 0.796134 12.312666 19.225566 0.108890 H 1.876803 16.499548 12.366630 0.106303 H 2.470370 18.702587 12.701148 0.120028 H 6.155197 17.872296 11.347272 0.121410 H 5.538075 15.655972 10.965342 0.114204 H 3.855360 9.744298 6.500712 0.112758 H 3.841227 9.731013 4.180158 0.120936 H 1.237069 8.646100 16.099008 0.133528 H 0.836647 6.932378 14.344764 0.130565 H 1.312443 6.786247 9.039888 0.133357 H 1.741130 8.457900 7.293546 0.134170 H 3.904352 9.773082 16.912914 0.110731 H 3.914716 9.828434 19.225566 0.108890 H 2.834047 5.641552 12.366630 0.106303 H 2.240480 3.438513 12.701148 0.120028 H 7.977353 4.268804 11.347272 0.121409 H 8.594475 6.485128 10.965342 0.114204 H 0.855490 12.396802 6.500712 0.112758 H 0.869623 12.410087 4.180158 0.120936 C 7.489309 20.969836 1.350715 0.171925 C 8.025404 19.816285 1.998152 -0.177349 C 8.264715 18.888572 1.039903 -0.195551 C 7.940609 19.499667 26.120588 0.165219 C 8.014098 18.834548 24.877603 0.042167 C 7.760654 19.433243 23.632775 0.157336 C 7.890674 18.771225 22.350807 -0.192901 C 7.648536 19.679010 21.401513 -0.184872 C 7.327256 20.932196 22.054745 0.164433 C 6.149544 21.381660 4.203864 -0.141870 C 6.155197 21.406015 5.581446 -0.102789 C 8.371180 17.411761 24.915006 0.084643 C 7.481772 16.448623 25.352250 -0.143674 C 7.821895 15.126800 25.539264 -0.078754 C 9.090998 14.712761 25.243202 -0.024880 C 0.564360 15.622760 24.735894 -0.086887 C 0.208220 16.955654 24.533076 -0.148310 C 0.104581 13.324514 25.562970 0.695163 C 7.945320 0.779367 19.203704 -0.136089 C 7.940609 0.786009 17.820327 -0.075063 C 6.643241 1.171264 1.350715 0.171925 C 6.107146 2.324816 1.998152 -0.177349 C 5.867835 3.252528 1.039903 -0.195551 C 6.191941 2.641433 26.120588 0.165219 C 6.118452 3.306552 24.877603 0.042167 C 6.371896 2.707857 23.632775 0.157336 C 6.241876 3.369875 22.350807 -0.192901 C 6.484014 2.462090 21.401513 -0.184872 C 6.805294 1.208904 22.054745 0.164433 C 7.983006 0.759440 4.203864 -0.141870 C 7.977353 0.735085 5.581446 -0.102790 C 5.761370 4.729339 24.915006 0.084643 C 6.650778 5.692477 25.352250 -0.143674 C 6.310655 7.014300 25.539264 -0.078754 C 5.041552 7.428339 25.243202 -0.024880 C 4.146490 6.518340 24.735894 -0.086887 C 4.502630 5.185446 24.533076 -0.148310 C 4.606269 8.816586 25.562970 0.695163 C 6.187230 21.361733 19.203704 -0.136089 C 6.191941 21.355091 17.820327 -0.075063 C 6.643241 9.899286 11.819285 0.171824 C 6.107146 8.745735 11.171848 -0.177396 C 5.867835 7.818022 12.130097 -0.195626 C 6.191941 8.429117 13.389412 0.165132 C 6.118452 7.763998 14.632397 0.042600 C 6.371896 8.362693 15.877225 0.157257 C 6.241876 7.700675 17.159193 -0.192968 C 6.484014 8.608460 18.108487 -0.184949 C 6.805294 9.861646 17.455255 0.164359 C 7.983006 10.311110 8.966136 -0.141841 C 7.977353 10.335465 7.588554 -0.102794 C 5.761370 6.341211 14.594994 0.084583 C 6.650778 5.378073 14.157750 -0.143634 C 6.310655 4.056250 13.970736 -0.078739 C 5.041552 3.642211 14.266798 -0.024846 C 4.146490 4.552210 14.774106 -0.086880 C 4.502630 5.885104 14.976924 -0.148268 C 4.606269 2.253964 13.947030 0.695162 C 6.187230 11.849917 20.306296 -0.136021 C 6.191941 11.856559 21.689673 -0.075046 C 7.489309 12.241814 11.819285 0.171824 C 8.025404 13.395365 11.171848 -0.177396 C 8.264715 14.323078 12.130097 -0.195626 C 7.940609 13.711983 13.389412 0.165132 C 8.014098 14.377102 14.632397 0.042600 C 7.760654 13.778407 15.877225 0.157257 C 7.890674 14.440425 17.159193 -0.192968 C 7.648536 13.532640 18.108487 -0.184949 C 7.327256 12.279454 17.455255 0.164359 C 6.149544 11.829990 8.966136 -0.141841 C 6.155197 11.805635 7.588554 -0.102794 C 8.371180 15.799889 14.594994 0.084583 C 7.481772 16.763027 14.157750 -0.143635 C 7.821895 18.084850 13.970736 -0.078739 C 9.090998 18.498889 14.266798 -0.024846 C 0.564360 17.588890 14.774106 -0.086880 C 0.208220 16.255996 14.976924 -0.148268 C 0.104581 19.887136 13.947030 0.695162 C 7.945320 10.291183 20.306296 -0.136021 C 7.940609 10.284541 21.689673 -0.075046 C 1.932391 1.171264 24.989285 0.171926 C 1.396296 2.324816 24.341848 -0.177352 C 1.156985 3.252528 25.300097 -0.195550 C 1.481091 2.641433 0.219412 0.165221 C 1.407602 3.306552 1.462397 0.042167 C 1.661046 2.707857 2.707225 0.157337 C 1.531026 3.369875 3.989193 -0.192901 C 1.773164 2.462090 4.938487 -0.184869 C 2.094444 1.208904 4.285255 0.164435 C 3.272156 0.759440 22.136136 -0.141868 C 3.266503 0.735085 20.758554 -0.102788 C 1.050520 4.729339 1.424994 0.084642 C 1.939928 5.692477 0.987750 -0.143674 C 1.599805 7.014300 0.800736 -0.078755 C 0.330702 7.428339 1.096798 -0.024880 C 8.857340 6.518340 1.604106 -0.086887 C 9.213480 5.185446 1.806924 -0.148310 C 9.317119 8.816586 0.777030 0.695163 C 1.476380 21.361733 7.136296 -0.136086 C 1.481091 21.355091 8.519673 -0.075061 C 2.778459 20.969836 24.989285 0.171926 C 3.314554 19.816285 24.341848 -0.177352 C 3.553865 18.888572 25.300097 -0.195550 C 3.229759 19.499667 0.219412 0.165221 C 3.303248 18.834548 1.462397 0.042167 C 3.049804 19.433243 2.707225 0.157337 C 3.179824 18.771225 3.989193 -0.192902 C 2.937686 19.679010 4.938487 -0.184868 C 2.616406 20.932196 4.285255 0.164435 C 1.438694 21.381660 22.136136 -0.141868 C 1.444347 21.406015 20.758554 -0.102788 C 3.660330 17.411761 1.424994 0.084642 C 2.770922 16.448623 0.987750 -0.143674 C 3.111045 15.126800 0.800736 -0.078755 C 4.380148 14.712761 1.096798 -0.024880 C 5.275210 15.622760 1.604106 -0.086887 C 4.919070 16.955654 1.806924 -0.148310 C 4.815431 13.324514 0.777030 0.695163 C 3.234470 0.779367 7.136296 -0.136086 C 3.229759 0.786009 8.519673 -0.075062 C 2.778459 12.241814 14.520715 0.171824 C 3.314554 13.395365 15.168152 -0.177396 C 3.553865 14.323078 14.209903 -0.195626 C 3.229759 13.711983 12.950588 0.165132 C 3.303248 14.377102 11.707603 0.042600 C 3.049804 13.778407 10.462775 0.157258 C 3.179824 14.440425 9.180807 -0.192966 C 2.937686 13.532640 8.231513 -0.184946 C 2.616406 12.279454 8.884745 0.164361 C 1.438694 11.829990 17.373864 -0.141837 C 1.444347 11.805635 18.751446 -0.102796 C 3.660330 15.799889 11.745006 0.084583 C 2.770922 16.763027 12.182250 -0.143635 C 3.111045 18.084850 12.369264 -0.078739 C 4.380148 18.498889 12.073202 -0.024846 C 5.275210 17.588890 11.565894 -0.086879 C 4.919070 16.255996 11.363076 -0.148268 C 4.815431 19.887136 12.392970 0.695164 C 3.234470 10.291183 6.033704 -0.136019 C 3.229759 10.284541 4.650327 -0.075043 C 1.932391 9.899286 14.520715 0.171824 C 1.396296 8.745735 15.168152 -0.177396 C 1.156985 7.818022 14.209903 -0.195626 C 1.481091 8.429117 12.950588 0.165132 C 1.407602 7.763998 11.707603 0.042600 C 1.661046 8.362693 10.462775 0.157258 C 1.531026 7.700675 9.180807 -0.192967 C 1.773164 8.608460 8.231513 -0.184947 C 2.094444 9.861646 8.884745 0.164361 C 3.272156 10.311110 17.373864 -0.141837 C 3.266503 10.335465 18.751446 -0.102795 C 1.050520 6.341211 11.745006 0.084583 C 1.939928 5.378073 12.182250 -0.143635 C 1.599805 4.056250 12.369264 -0.078739 C 0.330702 3.642211 12.073202 -0.024846 C 8.857340 4.552210 11.565894 -0.086879 C 9.213480 5.885104 11.363076 -0.148268 C 9.317119 2.253964 12.392970 0.695164 C 1.476380 11.849917 6.033704 -0.136019 C 1.481091 11.856559 4.650327 -0.075043 C 7.066275 0.000000 2.007108 0.060546 C 7.066275 0.000000 21.406518 0.037433 C 7.066275 0.000000 3.490050 0.077381 C 7.066275 0.000000 6.284724 -0.020570 C 7.066275 0.000000 7.833516 0.536105 C 7.066275 0.000000 19.910406 0.078404 C 7.066275 0.000000 17.121000 0.008018 C 7.066275 0.000000 15.617249 0.589628 C 7.066275 11.070550 11.162892 0.060971 C 7.066275 11.070550 18.103482 0.037854 C 7.066275 11.070550 9.679950 0.077340 C 7.066275 11.070550 6.885276 -0.020501 C 7.066275 11.070550 5.336484 0.536102 C 7.066275 11.070550 19.599594 0.078343 C 7.066275 11.070550 22.389000 0.008123 C 7.066275 11.070550 23.892751 0.589604 C 2.355425 0.000000 24.332892 0.060540 C 2.355425 0.000000 4.933482 0.037435 C 2.355425 0.000000 22.849950 0.077389 C 2.355425 0.000000 20.055276 -0.020557 C 2.355425 0.000000 18.506484 0.536069 C 2.355425 0.000000 6.429594 0.078404 C 2.355425 0.000000 9.219000 0.008020 C 2.355425 0.000000 10.722751 0.589628 C 2.355425 11.070550 15.177108 0.060970 C 2.355425 11.070550 8.236518 0.037856 C 2.355425 11.070550 16.660050 0.077341 C 2.355425 11.070550 19.454724 -0.020498 C 2.355425 11.070550 21.003516 0.536090 C 2.355425 11.070550 6.740406 0.078342 C 2.355425 11.070550 3.951000 0.008123 C 2.355425 11.070550 2.447249 0.589604 N 7.455391 20.762817 -0.004741 -0.235072 N 7.413936 20.739790 23.411255 -0.245594 N 6.677159 1.378283 -0.004741 -0.235072 N 6.718614 1.401310 23.411255 -0.245594 N 6.677159 9.692267 13.174741 -0.235107 N 6.718614 9.669240 16.098745 -0.245715 N 7.455391 12.448833 13.174741 -0.235107 N 7.413936 12.471860 16.098745 -0.245715 N 1.966309 1.378283 0.004741 -0.235074 N 2.007764 1.401310 2.928745 -0.245594 N 2.744541 20.762817 0.004741 -0.235075 N 2.703086 20.739790 2.928745 -0.245594 N 2.744541 12.448833 13.165259 -0.235111 N 2.703086 12.471860 10.241255 -0.245713 N 1.966309 9.692267 13.165259 -0.235111 N 2.007764 9.669240 10.241255 -0.245713 O 7.937782 0.655377 8.407991 -0.458172 O 8.684923 12.533412 26.054211 -0.718200 O 1.291715 13.013210 25.348299 -0.680851 O 7.856756 0.771617 14.991674 -0.640615 O 6.194768 21.485723 8.407991 -0.458173 O 5.447627 9.607688 26.054211 -0.718200 O 3.419135 9.127890 25.348299 -0.680851 O 6.275794 21.369483 14.991674 -0.640615 O 6.194768 11.725927 4.762009 -0.458217 O 5.447627 1.462862 13.455789 -0.718177 O 3.419135 1.942660 14.161701 -0.680837 O 6.275794 11.842167 24.518326 -0.640573 O 7.937782 10.415173 4.762009 -0.458218 O 8.684923 20.678238 13.455789 -0.718177 O 1.291715 20.198440 14.161701 -0.680837 O 7.856756 10.298933 24.518326 -0.640573 O 1.483918 21.485723 17.932009 -0.458124 O 0.736777 9.607688 0.285789 -0.718201 O 8.129985 9.127890 0.991701 -0.680851 O 1.564944 21.369483 11.348326 -0.640615 O 3.226932 0.655377 17.932009 -0.458126 O 3.974073 12.533412 0.285789 -0.718201 O 6.002565 13.013210 0.991701 -0.680851 O 3.145906 0.771617 11.348326 -0.640615 O 3.226932 10.415173 21.577991 -0.458201 O 3.974073 20.678238 12.884211 -0.718176 O 6.002565 20.198440 12.178299 -0.680839 O 3.145906 10.298933 1.821674 -0.640572 O 1.483918 11.725927 21.577991 -0.458198 O 0.736777 1.462862 12.884211 -0.718176 O 8.129985 1.942660 12.178299 -0.680839 O 1.564944 11.842167 1.821674 -0.640572 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Er 7.066275 0.000000 12.806245 2.112157 95.469837 0.18546527E+04 0.55608347E+05 13.863365 11.562719 2.150344 2.475787 0.999974 66.339425 145.791981 0.755684 0.270326 -1.336024 0.000000 0.000000 -0.038883 0.038883 -0.119731 0.000000 -0.000000 0.092857 0.208209 -0.163119 0.069403 0.093716 16.934361 16.639295 -0.009203 -0.000000 20.096566 -0.000000 14.067221 0.000668 2 Er 7.066275 11.070550 0.363755 2.112152 95.470812 0.18546659E+04 0.55608848E+05 13.863479 11.562768 2.150335 2.475783 0.999974 66.339478 145.792281 0.755681 0.270327 -1.336024 0.000000 -0.000001 0.038896 0.038896 0.119728 -0.000000 -0.000000 0.092849 0.208318 -0.163133 0.069439 0.093694 16.934579 16.639521 0.009157 -0.000000 20.097219 -0.000000 14.066998 -0.000706 3 Er 2.355425 0.000000 13.533755 2.112142 95.470530 0.18546691E+04 0.55608968E+05 13.863441 11.562779 2.150341 2.475784 0.999974 66.339576 145.792559 0.755681 0.270327 -1.336024 0.000000 0.000000 0.038884 0.038884 -0.119732 -0.000000 0.000000 0.092858 0.208202 -0.163119 0.069401 0.093719 16.934457 16.639401 -0.009208 0.000000 20.096680 0.000000 14.067291 0.000665 4 Er 2.355425 11.070550 25.976245 2.112154 95.470851 0.18546668E+04 0.55608878E+05 13.863482 11.562770 2.150336 2.475783 0.999974 66.339492 145.792320 0.755681 0.270327 -1.336024 -0.000001 0.000000 -0.038894 0.038894 0.119726 0.000000 0.000001 0.092846 0.208314 -0.163130 0.069438 0.093692 16.934583 16.639526 0.009161 0.000000 20.097227 -0.000001 14.066996 -0.000714 5 H 8.184631 19.716650 2.929008 0.133546 1.163316 0.87072414E+01 0.86355883E+02 1.763813 1.682441 -0.948715 2.434300 0.998868 3.292103 8.936592 0.506599 1.219075 -0.725520 0.013287 -0.008186 0.037006 0.040162 -0.005569 0.007919 -0.004461 -0.015071 0.039659 -0.017306 -0.000112 0.017419 1.765770 1.503255 -0.050368 0.147199 1.456871 0.032332 2.337185 0.000548 6 H 8.585053 18.002928 1.174764 0.130586 1.148056 0.84330153E+01 0.83253059E+02 1.765093 1.666647 -0.946252 2.430467 0.998847 3.359933 9.201694 0.502288 1.235196 -0.720680 0.012691 -0.035657 0.012841 0.039967 -0.010267 0.002567 -0.007305 -0.025472 0.010713 -0.018144 -0.000427 0.018571 1.804586 1.626279 -0.342700 0.035862 2.334096 -0.002458 1.453383 0.000566 7 H 8.109257 17.856797 22.209888 0.133378 1.162003 0.83805526E+01 0.81840128E+02 1.715282 1.611792 -1.025031 2.398122 0.998243 3.247707 8.580956 0.539555 1.162457 -0.738548 0.007264 -0.037253 -0.012953 0.040104 -0.005446 -0.002581 0.007507 -0.030601 0.013797 -0.018615 0.000211 0.018404 1.743559 1.387688 -0.232286 0.013301 2.355147 0.064568 1.487842 0.000528 8 H 7.680570 19.528450 20.463546 0.134189 1.147902 0.82803401E+01 0.80952892E+02 1.728729 1.623359 -0.969536 2.423639 0.998743 3.280680 8.790969 0.524940 1.193473 -0.730673 0.005569 -0.012681 -0.037164 0.039661 -0.003985 -0.005185 0.007873 -0.018230 0.035842 -0.016410 -0.001435 0.017845 1.766820 1.402843 -0.032802 0.045526 1.477546 0.063863 2.420072 0.000535 9 H 5.517348 20.843632 3.742914 0.110721 1.098483 0.82315177E+01 0.82648971E+02 1.850543 1.746066 -1.438278 2.195580 0.991300 3.942149 11.735290 0.439214 1.388905 -0.683979 -0.026881 -0.019901 -0.017166 0.037594 0.011295 0.004296 0.000932 0.002623 0.023003 -0.015413 0.003892 0.011521 1.884889 2.141733 0.467947 0.295990 1.719934 0.290803 1.793001 -0.000023 10 H 5.506984 20.898984 6.055566 0.108879 1.318227 0.10180580E+02 0.10594832E+03 1.964307 1.848738 -1.275456 2.266902 0.993628 3.781217 10.830442 0.467493 1.258953 -0.713210 -0.024978 -0.021278 0.021588 0.039278 0.012762 -0.004859 -0.005241 0.002025 0.002615 -0.013263 -0.002513 0.015776 2.002783 2.270666 0.433686 -0.367374 1.721856 -0.232321 2.015828 -0.001326 11 H 6.587653 16.712102 25.536630 0.106300 1.170839 0.87791871E+01 0.88320409E+02 1.836900 1.732184 -1.160297 2.318163 0.995916 3.694581 10.511876 0.475044 1.281637 -0.707805 -0.035655 0.006714 0.002849 0.036394 -0.000878 0.000122 -0.002398 0.006177 -0.050763 -0.017176 0.005497 0.011679 1.894877 2.488505 -0.290959 -0.287044 1.729443 0.029602 1.466683 -0.000002 12 H 7.181220 14.509063 25.871148 0.120017 1.090725 0.76681062E+01 0.75401427E+02 1.815645 1.663484 -1.383262 2.222947 0.992482 3.841142 11.200029 0.460293 1.353257 -0.690612 -0.027145 -0.026393 0.010778 0.039365 0.003992 -0.000524 -0.002310 0.014429 -0.027166 -0.009833 -0.002995 0.012827 1.913227 2.066926 0.472455 -0.340716 2.164385 -0.233921 1.508372 0.000007 13 H 1.444347 15.339354 24.517272 0.121393 1.216161 0.90462834E+01 0.90439871E+02 1.805639 1.702002 -0.952856 2.428930 0.998211 3.354944 9.097828 0.510194 1.200829 -0.729383 0.039082 -0.013082 -0.011166 0.042699 -0.001781 -0.012864 -0.003279 0.015662 -0.031270 -0.017059 -0.001666 0.018725 1.858213 2.321711 -0.312814 -0.128360 1.753260 0.048388 1.499668 -0.000034 14 H 0.827225 17.555678 24.135342 0.114195 1.204524 0.90925938E+01 0.91685329E+02 1.832502 1.734501 -1.086266 2.357830 0.997068 3.557407 9.921905 0.489555 1.240774 -0.718183 0.024383 0.020040 -0.019513 0.037106 -0.004784 -0.013443 -0.004329 -0.001429 -0.025424 -0.018837 0.006164 0.012673 1.862970 1.974929 0.398496 -0.200736 2.043668 -0.288995 1.570313 -0.000040 15 H 8.566210 1.326252 19.670712 0.112750 1.267999 0.98197320E+01 0.10047096E+03 1.876238 1.789778 -0.967808 2.415784 0.997757 3.481309 9.632895 0.489368 1.223291 -0.724102 0.028601 0.022609 0.014402 0.039199 0.017898 0.000529 0.000232 0.003090 0.012141 -0.019990 0.004024 0.015966 1.897961 2.034171 0.291816 0.297981 1.694027 0.252539 1.965684 0.000025 16 H 8.552077 1.339537 17.350158 0.120910 1.249724 0.93540176E+01 0.94183926E+02 1.830505 1.724466 -1.014487 2.400839 0.997560 3.372338 9.140161 0.510253 1.192181 -0.731617 0.029293 0.022639 -0.020417 0.042278 0.018141 -0.000518 -0.002050 0.000215 -0.003629 -0.017609 -0.001300 0.018909 1.882549 1.889916 0.346992 -0.323494 1.723536 -0.342732 2.034195 0.000110 17 H 5.947919 2.424450 2.929008 0.133546 1.163316 0.87072389E+01 0.86355850E+02 1.763813 1.682441 -0.948714 2.434300 0.998868 3.292103 8.936591 0.506599 1.219075 -0.725520 -0.013287 0.008186 0.037006 0.040162 -0.005569 -0.007919 0.004461 -0.015071 0.039659 -0.017306 -0.000112 0.017419 1.765770 1.503255 -0.050368 -0.147199 1.456871 -0.032333 2.337184 0.000548 18 H 5.547497 4.138172 1.174764 0.130586 1.148056 0.84330100E+01 0.83252993E+02 1.765092 1.666647 -0.946252 2.430467 0.998847 3.359932 9.201690 0.502288 1.235196 -0.720680 -0.012691 0.035657 0.012841 0.039967 -0.010267 -0.002567 0.007305 -0.025472 0.010713 -0.018144 -0.000427 0.018571 1.804585 1.626278 -0.342700 -0.035862 2.334095 0.002458 1.453382 0.000566 19 H 6.023293 4.284303 22.209888 0.133378 1.162007 0.83805959E+01 0.81840687E+02 1.715289 1.611799 -1.025033 2.398121 0.998243 3.247714 8.580992 0.539552 1.162460 -0.738547 -0.007264 0.037253 -0.012953 0.040104 -0.005446 0.002581 -0.007507 -0.030601 0.013797 -0.018616 0.000211 0.018404 1.743567 1.387694 -0.232287 -0.013301 2.355159 -0.064568 1.487848 0.000528 20 H 6.451980 2.612650 20.463546 0.134189 1.147901 0.82803331E+01 0.80952838E+02 1.728732 1.623361 -0.969533 2.423641 0.998743 3.280679 8.790978 0.524938 1.193476 -0.730672 -0.005569 0.012681 -0.037164 0.039661 -0.003985 0.005185 -0.007873 -0.018230 0.035842 -0.016410 -0.001435 0.017845 1.766823 1.402844 -0.032802 -0.045526 1.477548 -0.063863 2.420076 0.000535 21 H 8.615202 1.297468 3.742914 0.110721 1.098484 0.82315237E+01 0.82649046E+02 1.850543 1.746066 -1.438278 2.195580 0.991300 3.942151 11.735297 0.439214 1.388905 -0.683979 0.026881 0.019901 -0.017166 0.037594 0.011295 -0.004296 -0.000932 0.002624 0.023003 -0.015413 0.003892 0.011521 1.884890 2.141733 0.467947 -0.295990 1.719935 -0.290803 1.793002 -0.000023 22 H 8.625566 1.242116 6.055566 0.108879 1.318228 0.10180587E+02 0.10594844E+03 1.964310 1.848740 -1.275458 2.266902 0.993628 3.781219 10.830457 0.467492 1.258955 -0.713210 0.024978 0.021278 0.021589 0.039278 0.012762 0.004859 0.005241 0.002025 0.002616 -0.013263 -0.002512 0.015776 2.002785 2.270668 0.433687 0.367375 1.721858 0.232322 2.015830 -0.001326 23 H 7.544897 5.428998 25.536630 0.106300 1.170838 0.87791867E+01 0.88320406E+02 1.836900 1.732185 -1.160297 2.318163 0.995916 3.694581 10.511877 0.475044 1.281638 -0.707805 0.035655 -0.006714 0.002849 0.036394 -0.000878 -0.000122 0.002398 0.006177 -0.050763 -0.017176 0.005497 0.011679 1.894877 2.488505 -0.290959 0.287044 1.729444 -0.029602 1.466683 -0.000002 24 H 6.951330 7.632037 25.871148 0.120017 1.090725 0.76681027E+01 0.75401393E+02 1.815646 1.663484 -1.383263 2.222946 0.992482 3.841142 11.200033 0.460293 1.353258 -0.690611 0.027145 0.026393 0.010778 0.039365 0.003992 0.000524 0.002310 0.014429 -0.027166 -0.009833 -0.002995 0.012827 1.913228 2.066926 0.472455 0.340716 2.164385 0.233921 1.508372 0.000007 25 H 3.266503 6.801746 24.517272 0.121393 1.216159 0.90462634E+01 0.90439602E+02 1.805635 1.701998 -0.952856 2.428930 0.998211 3.354941 9.097810 0.510195 1.200827 -0.729384 -0.039082 0.013082 -0.011166 0.042699 -0.001781 0.012864 0.003279 0.015662 -0.031270 -0.017059 -0.001666 0.018725 1.858209 2.321706 -0.312813 0.128359 1.753256 -0.048388 1.499665 -0.000034 26 H 3.883625 4.585422 24.135342 0.114195 1.204523 0.90925937E+01 0.91685330E+02 1.832502 1.734502 -1.086266 2.357829 0.997068 3.557407 9.921906 0.489555 1.240775 -0.718183 -0.024383 -0.020040 -0.019513 0.037106 -0.004784 0.013443 0.004329 -0.001429 -0.025424 -0.018837 0.006164 0.012673 1.862970 1.974929 0.398496 0.200736 2.043668 0.288995 1.570314 -0.000040 27 H 5.566340 20.814848 19.670712 0.112750 1.267999 0.98197267E+01 0.10047086E+03 1.876235 1.789775 -0.967810 2.415783 0.997757 3.481309 9.632884 0.489369 1.223288 -0.724103 -0.028601 -0.022609 0.014402 0.039199 0.017898 -0.000529 -0.000232 0.003090 0.012141 -0.019990 0.004023 0.015966 1.897957 2.034167 0.291815 -0.297980 1.694025 -0.252538 1.965680 0.000025 28 H 5.580473 20.801563 17.350158 0.120910 1.249725 0.93540280E+01 0.94184053E+02 1.830505 1.724466 -1.014488 2.400839 0.997560 3.372340 9.140166 0.510253 1.192180 -0.731617 -0.029293 -0.022639 -0.020417 0.042278 0.018141 0.000518 0.002050 0.000215 -0.003629 -0.017609 -0.001300 0.018909 1.882550 1.889917 0.346992 0.323494 1.723536 0.342732 2.034195 0.000110 29 H 5.947919 8.646100 10.240992 0.133530 1.163446 0.87084438E+01 0.86370608E+02 1.763920 1.682537 -0.948848 2.434216 0.998867 3.292315 8.937251 0.506595 1.219046 -0.725526 -0.013286 -0.008185 -0.037002 0.040157 0.005567 0.007916 0.004458 -0.015064 0.039659 -0.017302 -0.000113 0.017415 1.765878 1.503336 0.050373 0.147212 1.456949 -0.032339 2.337349 0.000556 30 H 5.547497 6.932378 11.995236 0.130567 1.148211 0.84344484E+01 0.83270652E+02 1.765232 1.666773 -0.946422 2.430363 0.998846 3.360208 9.202604 0.502277 1.235172 -0.720685 -0.012690 -0.035653 -0.012839 0.039963 0.010266 0.002568 0.007302 -0.025471 0.010703 -0.018142 -0.000427 0.018568 1.804730 1.626401 0.342740 0.035866 2.334300 0.002455 1.453489 0.000591 31 H 6.023293 6.786247 17.300112 0.133359 1.162142 0.83818230E+01 0.81855707E+02 1.715418 1.611913 -1.025144 2.398048 0.998242 3.247949 8.581786 0.539535 1.162455 -0.738547 -0.007261 -0.037251 0.012950 0.040100 0.005446 -0.002578 -0.007504 -0.030601 0.013781 -0.018612 0.000211 0.018401 1.743701 1.387785 0.232314 0.013303 2.355362 -0.064573 1.487955 0.000548 32 H 6.451980 8.457900 19.046454 0.134169 1.147999 0.82812196E+01 0.80963536E+02 1.728811 1.623433 -0.969607 2.423586 0.998742 3.280858 8.791520 0.524935 1.193454 -0.730677 -0.005565 -0.012679 0.037162 0.039658 0.003980 -0.005182 -0.007870 -0.018224 0.035851 -0.016406 -0.001435 0.017841 1.766905 1.402901 0.032805 0.045529 1.477614 -0.063865 2.420200 0.000543 33 H 8.615202 9.773082 9.427086 0.110730 1.098384 0.82305709E+01 0.82636932E+02 1.850427 1.745963 -1.438153 2.195653 0.991301 3.941890 11.734267 0.439229 1.388901 -0.683981 0.026880 -0.019907 0.017169 0.037597 -0.011296 0.004294 -0.000934 0.002623 0.023019 -0.015416 0.003894 0.011522 1.884768 2.141586 -0.467902 0.295962 1.719832 -0.290776 1.792884 -0.000056 34 H 8.625566 9.828434 7.114434 0.108887 1.318080 0.10179163E+02 0.10592996E+03 1.964180 1.848626 -1.275360 2.266970 0.993629 3.780952 10.829521 0.467501 1.258975 -0.713206 0.024975 -0.021286 -0.021603 0.039288 -0.012759 -0.004860 0.005250 0.002024 0.002640 -0.013265 -0.002512 0.015776 2.002649 2.270506 -0.433646 -0.367339 1.721755 0.232301 2.015688 0.001272 35 H 7.544897 5.641552 13.973370 0.106303 1.170785 0.87786760E+01 0.88314089E+02 1.836859 1.732147 -1.160166 2.318230 0.995917 3.694474 10.511543 0.475044 1.281656 -0.707802 0.035658 0.006713 -0.002848 0.036396 0.000878 0.000122 0.002398 0.006171 -0.050768 -0.017178 0.005501 0.011677 1.894833 2.488447 0.290952 -0.287034 1.729400 -0.029603 1.466653 0.000009 36 H 6.951330 3.438513 13.638852 0.120029 1.090695 0.76678417E+01 0.75398136E+02 1.815609 1.663453 -1.383271 2.222948 0.992482 3.841056 11.199707 0.460299 1.353253 -0.690612 0.027144 -0.026395 -0.010776 0.039365 -0.003992 -0.000522 0.002310 0.014429 -0.027160 -0.009831 -0.002996 0.012827 1.913186 2.066880 -0.472443 -0.340706 2.164333 0.233914 1.508345 -0.000003 37 H 3.266503 4.268804 14.992728 0.121408 1.216084 0.90455753E+01 0.90431069E+02 1.805572 1.701942 -0.952813 2.428962 0.998212 3.354808 9.097388 0.510199 1.200839 -0.729381 -0.039082 -0.013084 0.011170 0.042701 0.001782 -0.012863 0.003277 0.015663 -0.031264 -0.017057 -0.001668 0.018725 1.858142 2.321618 0.312796 -0.128355 1.753189 -0.048387 1.499617 0.000009 38 H 3.883625 6.485128 15.374658 0.114203 1.204475 0.90921337E+01 0.91679699E+02 1.832473 1.734474 -1.086160 2.357887 0.997069 3.557307 9.921632 0.489551 1.240798 -0.718178 -0.024386 0.020039 0.019519 0.037111 0.004786 -0.013444 0.004328 -0.001433 -0.025426 -0.018839 0.006166 0.012673 1.862940 1.974899 -0.398492 -0.200734 2.043630 0.288991 1.570290 -0.000023 39 H 5.566340 12.396802 19.839288 0.112758 1.267898 0.98186856E+01 0.10045727E+03 1.876118 1.789668 -0.967715 2.415838 0.997758 3.481118 9.632127 0.489390 1.223271 -0.724107 -0.028602 0.022617 -0.014401 0.039205 -0.017900 0.000530 -0.000232 0.003084 0.012136 -0.019990 0.004022 0.015969 1.897837 2.034037 -0.291793 0.297956 1.693930 -0.252521 1.965543 -0.000057 40 H 5.580473 12.410087 22.159842 0.120938 1.249577 0.93526187E+01 0.94166074E+02 1.830345 1.724324 -1.014454 2.400873 0.997561 3.372087 9.139220 0.510281 1.192163 -0.731621 -0.029293 0.022643 0.020418 0.042281 -0.018141 -0.000519 0.002051 0.000211 -0.003639 -0.017607 -0.001304 0.018911 1.882378 1.889750 -0.346949 -0.323452 1.723393 0.342687 2.033992 -0.000145 41 H 8.184631 13.495000 10.240992 0.133530 1.163444 0.87084269E+01 0.86370396E+02 1.763918 1.682535 -0.948847 2.434216 0.998867 3.292312 8.937240 0.506595 1.219046 -0.725526 0.013286 0.008185 -0.037002 0.040157 0.005567 -0.007916 -0.004458 -0.015064 0.039659 -0.017302 -0.000113 0.017415 1.765876 1.503334 0.050373 -0.147212 1.456948 0.032339 2.337346 0.000556 42 H 8.585053 15.208722 11.995236 0.130567 1.148211 0.84344442E+01 0.83270599E+02 1.765231 1.666772 -0.946422 2.430363 0.998846 3.360207 9.202600 0.502277 1.235172 -0.720685 0.012690 0.035654 -0.012839 0.039963 0.010266 -0.002568 -0.007302 -0.025471 0.010703 -0.018142 -0.000427 0.018568 1.804729 1.626400 0.342740 -0.035866 2.334299 -0.002455 1.453488 0.000591 43 H 8.109257 15.354853 17.300112 0.133359 1.162145 0.83818477E+01 0.81856004E+02 1.715420 1.611915 -1.025148 2.398046 0.998242 3.247953 8.581798 0.539535 1.162454 -0.738548 0.007261 0.037251 0.012950 0.040100 0.005446 0.002578 0.007504 -0.030601 0.013782 -0.018612 0.000211 0.018401 1.743703 1.387787 0.232315 -0.013303 2.355365 0.064573 1.487957 0.000548 44 H 7.680570 13.683200 19.046454 0.134169 1.148000 0.82812233E+01 0.80963581E+02 1.728812 1.623433 -0.969609 2.423585 0.998742 3.280858 8.791520 0.524935 1.193454 -0.730677 0.005565 0.012679 0.037162 0.039658 0.003980 0.005182 0.007870 -0.018224 0.035851 -0.016406 -0.001435 0.017841 1.766905 1.402902 0.032805 -0.045529 1.477614 0.063865 2.420200 0.000543 45 H 5.517348 12.368018 9.427086 0.110730 1.098384 0.82305679E+01 0.82636891E+02 1.850426 1.745962 -1.438152 2.195653 0.991301 3.941889 11.734262 0.439229 1.388901 -0.683981 -0.026880 0.019907 0.017169 0.037597 -0.011296 -0.004294 0.000934 0.002623 0.023019 -0.015416 0.003894 0.011522 1.884767 2.141585 -0.467902 -0.295962 1.719832 0.290776 1.792884 -0.000056 46 H 5.506984 12.312666 7.114434 0.108887 1.318082 0.10179185E+02 0.10593027E+03 1.964184 1.848629 -1.275361 2.266969 0.993629 3.780956 10.829543 0.467500 1.258977 -0.713206 -0.024975 0.021286 -0.021603 0.039288 -0.012759 0.004860 -0.005250 0.002025 0.002640 -0.013265 -0.002512 0.015776 2.002653 2.270510 -0.433647 0.367340 1.721758 -0.232302 2.015691 0.001271 47 H 6.587653 16.499548 13.973370 0.106303 1.170785 0.87786792E+01 0.88314135E+02 1.836860 1.732147 -1.160167 2.318230 0.995917 3.694475 10.511549 0.475043 1.281657 -0.707802 -0.035658 -0.006713 -0.002848 0.036396 0.000878 -0.000122 -0.002398 0.006171 -0.050768 -0.017178 0.005501 0.011677 1.894834 2.488448 0.290952 0.287034 1.729401 0.029603 1.466653 0.000009 48 H 7.181220 18.702587 13.638852 0.120029 1.090695 0.76678388E+01 0.75398104E+02 1.815609 1.663453 -1.383271 2.222948 0.992482 3.841056 11.199709 0.460298 1.353254 -0.690612 -0.027144 0.026395 -0.010776 0.039365 -0.003992 0.000522 -0.002310 0.014429 -0.027160 -0.009831 -0.002996 0.012827 1.913186 2.066880 -0.472443 0.340706 2.164334 -0.233914 1.508345 -0.000003 49 H 1.444347 17.872296 14.992728 0.121409 1.216083 0.90455643E+01 0.90430926E+02 1.805570 1.701941 -0.952812 2.428962 0.998212 3.354806 9.097379 0.510200 1.200838 -0.729382 0.039082 0.013084 0.011170 0.042701 0.001782 0.012863 -0.003277 0.015663 -0.031264 -0.017057 -0.001668 0.018725 1.858140 2.321616 0.312796 0.128355 1.753187 0.048387 1.499616 0.000008 50 H 0.827225 15.655972 15.374658 0.114203 1.204476 0.90921415E+01 0.91679781E+02 1.832472 1.734473 -1.086162 2.357886 0.997069 3.557309 9.921632 0.489551 1.240796 -0.718178 0.024386 -0.020039 0.019519 0.037111 0.004786 0.013444 -0.004328 -0.001433 -0.025426 -0.018839 0.006166 0.012673 1.862939 1.974898 -0.398492 0.200734 2.043629 -0.288990 1.570290 -0.000023 51 H 8.566210 9.744298 19.839288 0.112759 1.267896 0.98186659E+01 0.10045701E+03 1.876116 1.789666 -0.967713 2.415839 0.997758 3.481115 9.632115 0.489391 1.223271 -0.724107 0.028602 -0.022617 -0.014401 0.039205 -0.017900 -0.000530 0.000232 0.003084 0.012136 -0.019990 0.004022 0.015969 1.897834 2.034034 -0.291793 -0.297956 1.693928 0.252520 1.965540 -0.000057 52 H 8.552077 9.731013 22.159842 0.120938 1.249576 0.93526051E+01 0.94165893E+02 1.830342 1.724322 -1.014453 2.400873 0.997561 3.372085 9.139209 0.510281 1.192162 -0.731622 0.029293 -0.022643 0.020418 0.042281 -0.018141 0.000519 -0.002051 0.000210 -0.003639 -0.017607 -0.001304 0.018911 1.882376 1.889747 -0.346948 0.323452 1.723391 -0.342686 2.033989 -0.000145 53 H 1.237069 2.424450 23.410992 0.133547 1.163306 0.87071318E+01 0.86354392E+02 1.763790 1.682420 -0.948715 2.434299 0.998868 3.292087 8.936483 0.506607 1.219060 -0.725523 -0.013287 0.008186 -0.037006 0.040162 -0.005569 0.007919 -0.004462 -0.015072 0.039659 -0.017307 -0.000112 0.017419 1.765747 1.503237 -0.050367 0.147196 1.456854 0.032332 2.337150 0.000518 54 H 0.836647 4.138172 25.165236 0.130586 1.148053 0.84329692E+01 0.83252357E+02 1.765076 1.666633 -0.946252 2.430466 0.998847 3.359921 9.201599 0.502296 1.235181 -0.720684 -0.012691 0.035657 -0.012840 0.039967 -0.010267 0.002567 -0.007306 -0.025472 0.010713 -0.018144 -0.000427 0.018571 1.804568 1.626264 -0.342695 0.035862 2.334070 -0.002459 1.453371 0.000552 55 H 1.312443 4.284303 4.130112 0.133377 1.162022 0.83807544E+01 0.81842921E+02 1.715333 1.611838 -1.025027 2.398127 0.998243 3.247737 8.581191 0.539532 1.162495 -0.738539 -0.007263 0.037254 0.012953 0.040104 -0.005446 -0.002581 0.007507 -0.030601 0.013797 -0.018615 0.000212 0.018404 1.743613 1.387725 -0.232297 0.013301 2.355231 0.064570 1.487884 0.000568 56 H 1.741130 2.612650 5.876454 0.134187 1.147903 0.82803629E+01 0.80953325E+02 1.728746 1.623375 -0.969529 2.423645 0.998743 3.280685 8.791048 0.524930 1.193492 -0.730669 -0.005569 0.012681 0.037164 0.039661 -0.003984 -0.005185 0.007873 -0.018230 0.035842 -0.016410 -0.001435 0.017845 1.766838 1.402855 -0.032802 0.045527 1.477560 0.063863 2.420100 0.000569 57 H 3.904352 1.297468 22.597086 0.110722 1.098479 0.82314802E+01 0.82648482E+02 1.850537 1.746061 -1.438270 2.195584 0.991300 3.942136 11.735235 0.439215 1.388903 -0.683979 0.026881 0.019901 0.017166 0.037594 0.011295 0.004297 0.000932 0.002624 0.023003 -0.015413 0.003892 0.011521 1.884883 2.141725 0.467945 0.295988 1.719929 0.290801 1.792995 -0.000032 58 H 3.914716 1.242116 20.284434 0.108873 1.318193 0.10180252E+02 0.10594413E+03 1.964285 1.848718 -1.275375 2.266944 0.993628 3.781154 10.830244 0.467491 1.258966 -0.713208 0.024979 0.021278 -0.021588 0.039278 0.012762 -0.004859 -0.005242 0.002025 0.002624 -0.013264 -0.002511 0.015775 2.002760 2.270637 0.433678 -0.367369 1.721838 -0.232318 2.015805 -0.001345 59 H 2.834047 5.428998 0.803370 0.106300 1.170834 0.87791537E+01 0.88320085E+02 1.836905 1.732188 -1.160290 2.318167 0.995916 3.694581 10.511914 0.475040 1.281648 -0.707803 0.035656 -0.006714 -0.002848 0.036394 -0.000878 0.000121 -0.002398 0.006177 -0.050763 -0.017176 0.005497 0.011679 1.894882 2.488512 -0.290960 -0.287045 1.729448 0.029602 1.466686 0.000007 60 H 2.240480 7.632037 0.468852 0.120017 1.090724 0.76680970E+01 0.75401317E+02 1.815645 1.663483 -1.383261 2.222947 0.992482 3.841140 11.200023 0.460293 1.353257 -0.690611 0.027145 0.026393 -0.010778 0.039365 0.003992 -0.000524 -0.002310 0.014429 -0.027166 -0.009833 -0.002995 0.012827 1.913227 2.066925 0.472454 -0.340716 2.164384 -0.233921 1.508371 0.000010 61 H 7.977353 6.801746 1.822728 0.121396 1.216157 0.90462606E+01 0.90439677E+02 1.805644 1.702006 -0.952842 2.428938 0.998211 3.354940 9.097849 0.510190 1.200838 -0.729381 -0.039082 0.013082 0.011166 0.042699 -0.001781 -0.012863 -0.003278 0.015662 -0.031269 -0.017059 -0.001666 0.018724 1.858218 2.321719 -0.312816 -0.128360 1.753265 0.048388 1.499671 -0.000009 62 H 8.594475 4.585422 2.204658 0.114197 1.204524 0.90926098E+01 0.91685696E+02 1.832517 1.734515 -1.086263 2.357833 0.997068 3.557415 9.921997 0.489547 1.240791 -0.718179 -0.024383 -0.020040 0.019513 0.037106 -0.004784 -0.013443 -0.004329 -0.001429 -0.025424 -0.018837 0.006165 0.012672 1.862986 1.974946 0.398501 -0.200739 2.043686 -0.288999 1.570325 -0.000021 63 H 0.855490 20.814848 6.669288 0.112749 1.267986 0.98195967E+01 0.10046912E+03 1.876215 1.789758 -0.967800 2.415787 0.997757 3.481294 9.632797 0.489374 1.223281 -0.724104 -0.028601 -0.022609 -0.014402 0.039200 0.017899 0.000529 0.000232 0.003090 0.012140 -0.019990 0.004023 0.015967 1.897937 2.034146 0.291810 0.297975 1.694009 0.252534 1.965658 0.000057 64 H 0.869623 20.801563 8.989842 0.120911 1.249714 0.93539066E+01 0.94182366E+02 1.830479 1.724443 -1.014489 2.400837 0.997560 3.372326 9.140055 0.510263 1.192163 -0.731621 -0.029293 -0.022639 0.020416 0.042278 0.018141 -0.000517 -0.002050 0.000214 -0.003630 -0.017609 -0.001301 0.018910 1.882521 1.889889 0.346984 -0.323486 1.723512 -0.342724 2.034162 0.000137 65 H 3.473781 19.716650 23.410992 0.133547 1.163307 0.87071390E+01 0.86354477E+02 1.763790 1.682421 -0.948715 2.434298 0.998868 3.292088 8.936485 0.506608 1.219060 -0.725524 0.013287 -0.008186 -0.037006 0.040162 -0.005569 -0.007919 0.004462 -0.015072 0.039659 -0.017307 -0.000112 0.017419 1.765747 1.503238 -0.050367 -0.147196 1.456855 -0.032331 2.337150 0.000518 66 H 3.874203 18.002928 25.165236 0.130586 1.148054 0.84329773E+01 0.83252458E+02 1.765077 1.666633 -0.946253 2.430465 0.998847 3.359923 9.201606 0.502296 1.235181 -0.720684 0.012691 -0.035657 -0.012840 0.039967 -0.010267 -0.002567 0.007306 -0.025472 0.010713 -0.018144 -0.000427 0.018571 1.804569 1.626264 -0.342695 -0.035862 2.334072 0.002459 1.453371 0.000552 67 H 3.398407 17.856797 4.130112 0.133378 1.162019 0.83807230E+01 0.81842525E+02 1.715329 1.611834 -1.025024 2.398128 0.998243 3.247732 8.581169 0.539533 1.162493 -0.738539 0.007263 -0.037254 0.012953 0.040104 -0.005446 0.002581 -0.007507 -0.030601 0.013797 -0.018615 0.000212 0.018404 1.743608 1.387722 -0.232296 -0.013301 2.355224 -0.064570 1.487880 0.000568 68 H 2.969720 19.528450 5.876454 0.134187 1.147902 0.82803492E+01 0.80953157E+02 1.728745 1.623373 -0.969528 2.423645 0.998743 3.280682 8.791038 0.524930 1.193492 -0.730669 0.005569 -0.012681 0.037164 0.039661 -0.003984 0.005185 -0.007874 -0.018230 0.035842 -0.016410 -0.001435 0.017845 1.766837 1.402854 -0.032802 -0.045527 1.477559 -0.063863 2.420098 0.000568 69 H 0.806498 20.843632 22.597086 0.110722 1.098478 0.82314737E+01 0.82648399E+02 1.850536 1.746060 -1.438269 2.195585 0.991300 3.942134 11.735227 0.439215 1.388903 -0.683979 -0.026881 -0.019901 0.017166 0.037594 0.011295 -0.004297 -0.000932 0.002624 0.023003 -0.015413 0.003892 0.011521 1.884882 2.141724 0.467945 -0.295988 1.719928 -0.290801 1.792994 -0.000032 70 H 0.796134 20.898984 20.284434 0.108873 1.318192 0.10180241E+02 0.10594397E+03 1.964283 1.848717 -1.275375 2.266944 0.993628 3.781151 10.830230 0.467492 1.258966 -0.713208 -0.024979 -0.021278 -0.021588 0.039278 0.012762 0.004859 0.005242 0.002025 0.002624 -0.013264 -0.002511 0.015775 2.002758 2.270635 0.433678 0.367369 1.721837 0.232318 2.015803 -0.001345 71 H 1.876803 16.712102 0.803370 0.106300 1.170834 0.87791537E+01 0.88320085E+02 1.836905 1.732188 -1.160290 2.318167 0.995916 3.694581 10.511914 0.475040 1.281648 -0.707803 -0.035656 0.006714 -0.002848 0.036394 -0.000878 -0.000121 0.002398 0.006177 -0.050763 -0.017176 0.005497 0.011679 1.894882 2.488512 -0.290960 0.287045 1.729448 -0.029602 1.466686 0.000006 72 H 2.470370 14.509063 0.468852 0.120017 1.090725 0.76681033E+01 0.75401389E+02 1.815645 1.663483 -1.383261 2.222947 0.992482 3.841141 11.200024 0.460293 1.353256 -0.690612 -0.027145 -0.026393 -0.010778 0.039365 0.003992 0.000524 0.002310 0.014429 -0.027166 -0.009833 -0.002995 0.012827 1.913227 2.066925 0.472455 0.340716 2.164385 0.233921 1.508371 0.000010 73 H 6.155197 15.339354 1.822728 0.121396 1.216157 0.90462577E+01 0.90439650E+02 1.805644 1.702006 -0.952841 2.428938 0.998211 3.354939 9.097849 0.510189 1.200839 -0.729381 0.039082 -0.013082 0.011166 0.042699 -0.001781 0.012863 0.003278 0.015662 -0.031269 -0.017059 -0.001666 0.018725 1.858219 2.321720 -0.312816 0.128360 1.753265 -0.048388 1.499671 -0.000009 74 H 5.538075 17.555678 2.204658 0.114197 1.204524 0.90926143E+01 0.91685748E+02 1.832517 1.734515 -1.086263 2.357832 0.997068 3.557416 9.921998 0.489547 1.240790 -0.718179 0.024383 0.020040 0.019513 0.037106 -0.004784 0.013443 0.004329 -0.001429 -0.025424 -0.018837 0.006165 0.012672 1.862986 1.974946 0.398501 0.200739 2.043686 0.288999 1.570325 -0.000021 75 H 3.855360 1.326252 6.669288 0.112749 1.267984 0.98195775E+01 0.10046887E+03 1.876213 1.789756 -0.967798 2.415788 0.997757 3.481291 9.632786 0.489374 1.223281 -0.724104 0.028601 0.022609 -0.014402 0.039200 0.017899 -0.000529 -0.000232 0.003090 0.012140 -0.019990 0.004023 0.015967 1.897935 2.034143 0.291809 -0.297975 1.694007 -0.252534 1.965656 0.000057 76 H 3.841227 1.339537 8.989842 0.120911 1.249714 0.93539136E+01 0.94182461E+02 1.830480 1.724444 -1.014489 2.400837 0.997560 3.372327 9.140061 0.510262 1.192164 -0.731621 0.029293 0.022639 0.020416 0.042278 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0.43322045E+03 0.10204161E+05 9.254621 6.976987 0.099281 2.008705 0.999257 29.477385 85.591101 0.617134 0.421365 -1.058139 -0.005181 0.018593 0.032063 0.037424 0.007685 0.005307 0.013750 0.002916 -0.084862 -0.032646 0.007424 0.025223 11.159290 8.373238 2.092809 -1.020829 6.317998 -0.622297 18.786634 -0.000782 200 C 1.481091 21.355091 8.519673 -0.075061 32.612720 0.40067122E+03 0.92446553E+04 8.931269 6.705079 -0.005315 1.981638 0.999575 28.456432 81.480009 0.630888 0.420776 -1.059693 -0.000737 0.024996 -0.017454 0.030496 -0.006077 -0.008553 -0.011390 0.003467 -0.060366 -0.026771 0.010390 0.016381 10.800224 7.777934 2.141145 0.653689 6.276686 0.117552 18.346052 -0.001557 201 C 2.778459 20.969836 24.989285 0.171926 35.241877 0.38501726E+03 0.88065371E+04 9.636863 6.720484 -0.091086 1.989272 0.999600 26.145736 74.847492 0.608736 0.439898 -1.046659 0.013554 -0.007642 0.036021 0.039238 0.010186 0.007414 -0.002611 0.026621 -0.078635 -0.027848 -0.002701 0.030549 11.767043 6.775293 -4.580609 1.784036 16.663304 -5.620168 11.862534 -0.000598 202 C 3.314554 19.816285 24.341848 -0.177352 31.490807 0.44974485E+03 0.10656550E+05 8.551766 7.002353 0.284117 2.048566 0.999695 30.105025 86.701768 0.632270 0.408840 -1.069796 0.024260 0.002690 0.013249 0.027773 0.009144 -0.010548 0.023346 0.016131 -0.012014 -0.032902 0.014195 0.018707 9.160812 5.863173 -2.174505 -0.173467 10.147635 -2.186478 11.471630 0.004620 203 C 3.553865 18.888572 25.300097 -0.195550 32.769825 0.47156891E+03 0.11306811E+05 8.792093 7.176655 0.259013 2.035455 0.999764 30.637500 88.759315 0.623707 0.409572 -1.069318 0.007844 0.012675 -0.008344 0.017083 0.003132 -0.011679 0.025691 -0.003903 -0.019613 -0.030880 0.004173 0.026706 9.538710 6.134860 -2.641992 0.075166 12.362522 -2.081447 10.118748 0.004541 204 C 3.229759 19.499667 0.219412 0.165221 35.362865 0.39712836E+03 0.91616182E+04 9.659753 6.833710 -0.131609 1.970578 0.999578 26.569997 76.591604 0.602076 0.440974 -1.045169 -0.000221 0.040745 -0.012765 0.042698 0.024609 0.002510 -0.003115 0.019803 0.012999 -0.029167 0.004802 0.024366 11.626239 5.833192 -2.280900 1.063574 12.240131 -5.658691 16.805393 -0.000164 205 C 3.303248 18.834548 1.462397 0.042167 46.105381 0.44716409E+03 0.10565960E+05 11.302714 7.186490 -0.113528 1.977630 0.999023 27.111317 77.629927 0.598503 0.433110 -1.055902 0.011024 -0.027174 -0.000928 0.029340 0.026627 0.016153 0.004365 0.104894 -0.231267 -0.078682 -0.020271 0.098953 14.592954 6.670062 -3.227961 -0.714724 18.126636 1.427084 18.982163 0.011825 206 C 3.049804 19.433243 2.707225 0.157337 39.004466 0.39976848E+03 0.92281532E+04 10.276975 6.826618 -0.123435 1.970852 0.999624 26.654564 76.596564 0.606968 0.437154 -1.048542 -0.015464 0.032636 0.011772 0.037984 0.006537 -0.000724 0.000032 0.027070 0.023317 -0.018919 0.007635 0.011284 13.007622 6.010635 -2.335723 -2.115592 13.079272 6.947738 19.932959 0.000095 207 C 3.179824 18.771225 3.989193 -0.192902 33.653810 0.45194349E+03 0.10719045E+05 8.928866 7.014830 0.198729 2.017106 0.999821 30.457319 87.687719 0.632489 0.408302 -1.070415 -0.002476 0.007147 0.006296 0.009841 0.000120 0.013858 -0.026443 -0.003064 -0.007872 -0.030242 0.000533 0.029709 9.797639 5.168457 -1.881471 -0.625213 12.639142 1.942310 11.585318 0.005018 208 C 2.937686 19.679010 4.938487 -0.184868 33.954116 0.45938463E+03 0.10955165E+05 9.049671 7.125471 0.166136 2.010319 0.999727 30.453818 88.313205 0.619700 0.414459 -1.064950 0.009131 -0.002968 -0.008274 0.012675 0.002197 0.018041 -0.028018 0.017650 -0.012928 -0.037784 0.007214 0.030570 9.961043 5.438355 -1.599655 -0.719027 10.828607 2.002101 13.616168 0.005018 209 C 2.616406 20.932196 4.285255 0.164435 37.469255 0.39698541E+03 0.91622236E+04 10.049007 6.837285 -0.203639 1.948316 0.999503 26.637751 76.932865 0.600974 0.441595 -1.044262 0.000811 -0.010911 -0.035003 0.036673 0.000607 0.004192 0.001936 0.009562 -0.063595 -0.021797 0.005876 0.015922 12.507008 6.682140 -3.909802 -1.979527 17.198375 6.290211 13.640509 -0.000382 210 C 1.438694 21.381660 22.136136 -0.141868 34.163510 0.45734827E+03 0.10937926E+05 9.235133 7.192924 0.025326 1.981228 0.998640 30.086713 88.516706 0.603703 0.424224 -1.054565 0.003495 0.015617 -0.027178 0.031540 -0.002411 -0.020203 -0.004616 0.000476 -0.041967 -0.026999 0.007548 0.019451 10.382419 9.541708 2.986588 1.169688 6.431924 0.228360 15.173625 -0.000429 211 C 1.444347 21.406015 20.758554 -0.102788 32.712749 0.42694003E+03 0.10057733E+05 9.000743 6.982476 -0.142518 1.926151 0.999449 29.815424 87.660496 0.607141 0.428236 -1.049871 0.016815 0.012858 0.020347 0.029361 -0.009652 0.015285 0.019226 -0.016830 -0.052794 -0.035156 0.009062 0.026095 10.118345 9.494085 2.760218 -0.625344 5.915244 -0.635621 14.945707 -0.003112 212 C 3.660330 17.411761 1.424994 0.084642 37.126693 0.42158290E+03 0.98210219E+04 9.835626 6.947106 -0.317447 1.912388 0.998752 26.713833 76.080645 0.612458 0.429295 -1.057685 -0.004926 0.018793 -0.002459 0.019583 -0.012460 -0.014097 0.002028 -0.039752 0.029185 -0.032392 0.010098 0.022294 12.548701 10.579094 -2.684706 1.312700 20.963315 1.571310 6.103694 -0.000230 213 C 2.770922 16.448623 0.987750 -0.143674 35.686929 0.43773142E+03 0.10337413E+05 9.460996 6.996174 0.088940 2.000390 0.999388 29.737818 86.467501 0.618525 0.419319 -1.059400 0.018440 -0.029083 0.010329 0.035952 -0.006488 -0.004445 -0.011100 0.038818 -0.000659 -0.025725 0.004771 0.020954 11.459155 10.473970 -0.539724 1.536954 18.488907 1.809402 5.414588 0.000461 214 C 3.111045 15.126800 0.800736 -0.078755 35.155302 0.42098304E+03 0.98567157E+04 9.466726 6.937250 -0.115820 1.947809 0.999325 28.865209 83.884372 0.610235 0.428688 -1.052353 0.009483 0.016814 0.015110 0.024514 0.017318 -0.017096 -0.002951 0.010868 0.073249 -0.031567 -0.002387 0.033954 11.566002 11.932198 -2.198320 1.538335 17.469952 1.251337 5.295857 -0.000070 215 C 4.380148 14.712761 1.096798 -0.024880 35.986194 0.40492010E+03 0.92708357E+04 9.409369 6.639932 0.250946 2.099724 0.999397 26.298789 72.516399 0.655190 0.408309 -1.078807 -0.016480 0.041552 0.017497 0.048004 0.008004 -0.004243 -0.011994 0.015327 0.035043 -0.019976 0.000622 0.019354 12.082541 11.587861 -2.624201 0.839456 19.191744 2.317508 5.468017 0.000029 216 C 5.275210 15.622760 1.604106 -0.086887 33.105572 0.41167776E+03 0.95580519E+04 8.996999 6.796954 0.033868 1.990668 0.999646 28.720187 82.347765 0.626890 0.420826 -1.060230 -0.024308 0.013664 -0.000817 0.027898 -0.011017 0.004359 -0.009297 0.037209 0.036865 -0.029271 0.008035 0.021236 10.684599 10.072840 -1.263432 0.751490 16.595695 1.886079 5.385262 -0.000070 217 C 4.919070 16.955654 1.806924 -0.148310 34.621140 0.44641673E+03 0.10572652E+05 9.232168 7.045153 0.201909 2.036428 0.999262 29.697294 85.893544 0.620285 0.416938 -1.063095 -0.002478 -0.029904 -0.002334 0.030097 0.014483 0.012731 0.002800 0.005924 0.010772 -0.018519 -0.002610 0.021129 10.896116 11.003759 -2.950127 1.035549 16.142407 1.532807 5.542181 0.000486 218 C 4.815431 13.324514 0.777030 0.695163 22.700624 0.22166899E+03 0.44927836E+04 7.624583 5.436828 -0.215171 2.013757 0.999012 21.466065 61.170143 0.604335 0.500055 -0.996459 0.020544 -0.069117 -0.016992 0.074081 0.034048 -0.035637 -0.056539 0.040151 0.309684 -0.097319 -0.034513 0.131832 9.541660 10.382797 -1.084654 0.223459 13.413372 1.844759 4.828812 -0.000056 219 C 3.234470 0.779367 7.136296 -0.136086 34.379958 0.43322047E+03 0.10204162E+05 9.254621 6.976987 0.099283 2.008705 0.999257 29.477383 85.591089 0.617134 0.421365 -1.058139 0.005181 -0.018593 0.032063 0.037424 0.007686 -0.005307 -0.013750 0.002915 -0.084862 -0.032646 0.007424 0.025223 11.159290 8.373238 2.092809 1.020831 6.317997 0.622298 18.786635 -0.000782 220 C 3.229759 0.786009 8.519673 -0.075062 32.612728 0.40067133E+03 0.92446587E+04 8.931271 6.705080 -0.005314 1.981638 0.999575 28.456438 81.480031 0.630888 0.420776 -1.059693 0.000736 -0.024996 -0.017454 0.030496 -0.006077 0.008553 0.011390 0.003467 -0.060365 -0.026771 0.010390 0.016381 10.800226 7.777936 2.141146 -0.653687 6.276687 -0.117551 18.346054 -0.001557 221 C 2.778459 12.241814 14.520715 0.171824 35.240379 0.38500517E+03 0.88061428E+04 9.636471 6.720294 -0.091158 1.989274 0.999599 26.144935 74.843343 0.608759 0.439887 -1.046672 0.013561 0.007639 -0.036033 0.039250 -0.010225 -0.007440 -0.002634 0.026593 -0.078674 -0.027876 -0.002694 0.030570 11.766473 6.775020 4.580377 -1.783874 16.662498 -5.619706 11.861901 0.000948 222 C 3.314554 13.395365 15.168152 -0.177396 31.491810 0.44975949E+03 0.10656970E+05 8.551839 7.002374 0.284310 2.048607 0.999695 30.105941 86.704359 0.632282 0.408829 -1.069805 0.024283 -0.002675 -0.013270 0.027801 -0.009148 0.010544 0.023360 0.016158 -0.011971 -0.032917 0.014200 0.018718 9.160893 5.863183 2.174500 0.173481 10.147666 -2.186515 11.471831 0.005079 223 C 3.553865 14.323078 14.209903 -0.195626 32.772304 0.47161070E+03 0.11308067E+05 8.792454 7.176905 0.259115 2.035456 0.999763 30.639376 88.765833 0.623705 0.409564 -1.069323 0.007841 -0.012693 0.008370 0.017108 -0.003128 0.011703 0.025695 -0.003943 -0.019660 -0.030895 0.004169 0.026726 9.539111 6.135086 2.642129 -0.075166 12.363081 -2.081547 10.119165 0.005012 224 C 3.229759 13.711983 12.950588 0.165132 35.361964 0.39712232E+03 0.91614230E+04 9.659567 6.833643 -0.131821 1.970535 0.999578 26.569508 76.589393 0.602082 0.440973 -1.045172 -0.000222 -0.040760 0.012760 0.042711 -0.024637 -0.002561 -0.003131 0.019790 0.013012 -0.029202 0.004814 0.024388 11.625929 5.833069 2.280800 -1.063450 12.239700 -5.658329 16.805018 0.001297 225 C 3.303248 14.377102 11.707603 0.042600 46.093479 0.44703138E+03 0.10562134E+05 11.301473 7.185847 -0.113927 1.977568 0.999023 27.106578 77.616082 0.598471 0.433161 -1.055861 0.011029 0.027162 0.000926 0.029331 -0.026726 -0.016145 0.004362 0.105255 -0.231636 -0.078800 -0.020415 0.099215 14.591187 6.669336 3.227435 0.714683 18.124047 1.426888 18.980178 0.005559 226 C 3.049804 13.778407 10.462775 0.157258 39.002662 0.39975372E+03 0.92277088E+04 10.276653 6.826478 -0.123592 1.970828 0.999623 26.653833 76.593530 0.606977 0.437152 -1.048545 -0.015463 -0.032648 -0.011766 0.037993 -0.006536 0.000697 0.000074 0.027135 0.023301 -0.018945 0.007644 0.011300 13.007112 6.010443 2.335606 2.115474 13.078689 6.947254 19.932205 0.001475 227 C 3.179824 14.440425 9.180807 -0.192966 33.656018 0.45197820E+03 0.10720076E+05 8.929184 7.015047 0.198839 2.017113 0.999821 30.458967 87.693382 0.632486 0.408296 -1.070418 -0.002488 -0.007163 -0.006323 0.009873 -0.000118 -0.013844 -0.026458 -0.003087 -0.007948 -0.030253 0.000535 0.029718 9.797992 5.168618 1.881568 0.625228 12.639675 1.942347 11.585684 0.005364 228 C 2.937686 13.532640 8.231513 -0.184946 33.956564 0.45942411E+03 0.10956341E+05 9.050016 7.125710 0.166277 2.010335 0.999728 30.455609 88.319325 0.619699 0.414452 -1.064956 0.009140 0.002993 0.008292 0.012699 -0.002223 -0.018038 -0.028030 0.017645 -0.012846 -0.037796 0.007230 0.030567 9.961424 5.438525 1.599725 0.719039 10.829036 2.002138 13.616711 0.005374 229 C 2.616406 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6.275794 21.369483 14.991674 -0.640615 38.490606 0.62992124E+03 0.15762481E+05 9.106594 7.818201 0.385711 2.141674 0.997579 29.489740 79.212227 0.672681 0.363880 -1.134597 -0.013479 -0.018915 0.071188 0.074881 -0.015255 0.049549 0.058628 -0.030315 -0.215104 -0.114909 0.039918 0.074991 10.550145 9.149805 2.114296 3.119003 9.436991 3.229054 13.063638 -0.000068 317 O 6.194768 11.725927 4.762009 -0.458217 28.889321 0.43373256E+03 0.98859735E+04 7.395974 6.410935 0.554621 2.219492 0.999317 26.719812 68.486189 0.756235 0.355346 -1.141414 0.018460 -0.021173 0.043704 0.051953 -0.023473 0.010084 -0.003608 0.025043 -0.196031 -0.066283 0.006128 0.060155 8.038229 9.281250 -2.176312 2.875652 5.833168 -2.012598 9.000270 0.248157 318 O 5.447627 1.462862 13.455789 -0.718177 52.690703 0.76182493E+03 0.20046620E+05 11.308660 8.691887 0.031478 2.007348 0.997145 31.273069 86.926674 0.625916 0.371881 -1.125317 -0.056646 0.078709 0.041851 0.105619 -0.051396 0.016689 -0.037214 0.027369 0.283363 -0.102435 -0.006348 0.108783 13.767064 15.517058 -6.705503 -1.143510 17.761649 2.440088 8.022487 -0.000051 319 O 3.419135 1.942660 14.161701 -0.680837 43.877545 0.64016913E+03 0.16120148E+05 10.003678 7.924189 0.156362 2.071760 0.995749 29.767770 80.807044 0.661280 0.367829 -1.128980 0.044743 0.085624 0.004682 0.096722 -0.009386 0.016004 -0.029398 0.109530 0.118819 -0.081944 0.022313 0.059630 12.029767 17.241774 4.484992 0.904158 11.705261 0.649989 7.142267 0.000243 320 O 6.275794 11.842167 24.518326 -0.640573 38.488709 0.62988558E+03 0.15761361E+05 9.106301 7.817989 0.385716 2.141687 0.997579 29.488969 79.209506 0.672689 0.363881 -1.134597 -0.013474 0.018917 -0.071159 0.074853 0.015257 -0.049558 0.058634 -0.030328 -0.215124 -0.114923 0.039921 0.075002 10.549732 9.149539 -2.114237 -3.118836 9.436788 3.228901 13.062868 -0.000106 321 O 7.937782 10.415173 4.762009 -0.458218 28.889329 0.43373271E+03 0.98859783E+04 7.395978 6.410937 0.554617 2.219491 0.999317 26.719809 68.486195 0.756234 0.355347 -1.141414 -0.018460 0.021173 0.043704 0.051953 -0.023472 -0.010084 0.003608 0.025043 -0.196030 -0.066283 0.006128 0.060155 8.038234 9.281255 -2.176314 -2.875654 5.833171 2.012600 9.000275 0.248155 322 O 8.684923 20.678238 13.455789 -0.718177 52.690715 0.76182513E+03 0.20046627E+05 11.308661 8.691888 0.031478 2.007348 0.997145 31.273073 86.926688 0.625916 0.371881 -1.125317 0.056646 -0.078709 0.041851 0.105619 -0.051396 -0.016689 0.037214 0.027369 0.283363 -0.102435 -0.006348 0.108783 13.767067 15.517060 -6.705504 1.143510 17.761652 -2.440089 8.022488 -0.000051 323 O 1.291715 20.198440 14.161701 -0.680837 43.877524 0.64016873E+03 0.16120135E+05 10.003674 7.924186 0.156363 2.071761 0.995749 29.767763 80.807014 0.661281 0.367829 -1.128980 -0.044743 -0.085623 0.004682 0.096722 -0.009386 -0.016004 0.029398 0.109530 0.118820 -0.081944 0.022313 0.059630 12.029763 17.241768 4.484991 -0.904157 11.705256 -0.649988 7.142264 0.000243 324 O 7.856756 10.298933 24.518326 -0.640573 38.488719 0.62988577E+03 0.15761368E+05 9.106303 7.817990 0.385715 2.141687 0.997579 29.488973 79.209522 0.672689 0.363881 -1.134597 0.013474 -0.018918 -0.071159 0.074853 0.015257 0.049558 -0.058634 -0.030328 -0.215125 -0.114923 0.039921 0.075003 10.549734 9.149541 -2.114237 3.118837 9.436790 -3.228902 13.062871 -0.000105 325 O 1.483918 21.485723 17.932009 -0.458124 28.887260 0.43369333E+03 0.98849168E+04 7.395996 6.410951 0.554349 2.219439 0.999317 26.717106 68.480073 0.756175 0.355380 -1.141380 0.018423 0.021183 0.043750 0.051983 0.023596 0.010034 0.003425 0.024864 -0.195807 -0.066194 0.006032 0.060162 8.038274 9.281306 2.176302 2.875685 5.833153 2.012609 9.000364 -0.257861 326 O 0.736777 9.607688 0.285789 -0.718201 52.692504 0.76185089E+03 0.20047482E+05 11.308917 8.692032 0.031474 2.007339 0.997145 31.273597 86.928642 0.625911 0.371881 -1.125317 -0.056645 -0.078726 0.041847 0.105630 0.051395 0.016692 0.037218 0.027374 0.283337 -0.102430 -0.006348 0.108778 13.767469 15.517425 6.705735 -1.143581 17.762398 -2.440211 8.022584 0.000002 327 O 8.129985 9.127890 0.991701 -0.680851 43.878874 0.64018902E+03 0.16120782E+05 10.003893 7.924319 0.156350 2.071751 0.995749 29.768153 80.808547 0.661274 0.367830 -1.128979 0.044741 -0.085643 0.004674 0.096738 0.009390 0.016003 0.029395 0.109528 0.118809 -0.081940 0.022313 0.059627 12.030094 17.242223 -4.485207 0.904185 11.705709 -0.650011 7.142352 -0.000277 328 O 1.564944 21.369483 11.348326 -0.640615 38.490618 0.62992146E+03 0.15762488E+05 9.106595 7.818201 0.385710 2.141673 0.997579 29.489753 79.212261 0.672681 0.363880 -1.134598 -0.013479 -0.018915 -0.071188 0.074881 -0.015254 -0.049548 -0.058628 -0.030316 -0.215105 -0.114909 0.039918 0.074991 10.550147 9.149810 2.114297 -3.119004 9.436990 -3.229057 13.063640 -0.000056 329 O 3.226932 0.655377 17.932009 -0.458126 28.887314 0.43369435E+03 0.98849453E+04 7.396000 6.410954 0.554353 2.219440 0.999317 26.717153 68.480193 0.756176 0.355380 -1.141381 -0.018422 -0.021183 0.043751 0.051983 0.023597 -0.010036 -0.003426 0.024865 -0.195814 -0.066197 0.006033 0.060164 8.038279 9.281311 2.176303 -2.875687 5.833156 -2.012610 9.000370 -0.257857 330 O 3.974073 12.533412 0.285789 -0.718201 52.692513 0.76185107E+03 0.20047488E+05 11.308919 8.692033 0.031474 2.007339 0.997145 31.273600 86.928654 0.625911 0.371881 -1.125317 0.056645 0.078726 0.041847 0.105630 0.051394 -0.016692 -0.037218 0.027374 0.283337 -0.102430 -0.006348 0.108778 13.767471 15.517428 6.705735 1.143581 17.762400 2.440211 8.022585 0.000002 331 O 6.002565 13.013210 0.991701 -0.680851 43.878869 0.64018892E+03 0.16120779E+05 10.003892 7.924319 0.156351 2.071751 0.995749 29.768151 80.808541 0.661274 0.367830 -1.128979 -0.044741 0.085643 0.004674 0.096739 0.009390 -0.016003 -0.029394 0.109528 0.118810 -0.081940 0.022313 0.059627 12.030094 17.242222 -4.485206 -0.904185 11.705708 0.650011 7.142351 -0.000278 332 O 3.145906 0.771617 11.348326 -0.640615 38.490614 0.62992138E+03 0.15762485E+05 9.106593 7.818200 0.385711 2.141674 0.997579 29.489753 79.212256 0.672681 0.363880 -1.134598 0.013479 0.018915 -0.071188 0.074881 -0.015254 0.049548 0.058628 -0.030316 -0.215105 -0.114909 0.039918 0.074991 10.550145 9.149808 2.114297 3.119003 9.436989 3.229056 13.063638 -0.000055 333 O 3.226932 10.415173 21.577991 -0.458201 28.888867 0.43372403E+03 0.98857447E+04 7.395988 6.410947 0.554574 2.219489 0.999317 26.719164 68.484731 0.756220 0.355355 -1.141406 -0.018455 0.021168 -0.043716 0.051959 -0.023492 0.010059 -0.003589 0.025053 -0.195969 -0.066257 0.006098 0.060159 8.038246 9.281269 -2.176317 2.875657 5.833178 -2.012603 9.000293 0.248097 334 O 3.974073 20.678238 12.884211 -0.718176 52.690692 0.76182462E+03 0.20046611E+05 11.308659 8.691885 0.031476 2.007348 0.997145 31.273061 86.926657 0.625916 0.371881 -1.125317 0.056646 -0.078709 -0.041852 0.105619 -0.051396 0.016689 -0.037213 0.027370 0.283363 -0.102435 -0.006347 0.108782 13.767063 15.517065 -6.705504 -1.143510 17.761639 2.440082 8.022483 -0.000055 335 O 6.002565 20.198440 12.178299 -0.680839 43.877808 0.64017375E+03 0.16120295E+05 10.003721 7.924220 0.156353 2.071756 0.995749 29.767854 80.807380 0.661279 0.367829 -1.128979 -0.044743 -0.085625 -0.004682 0.096724 -0.009387 0.016005 -0.029397 0.109531 0.118819 -0.081944 0.022313 0.059631 12.029822 17.241858 4.485012 0.904160 11.705309 0.649985 7.142300 0.000253 336 O 3.145906 10.298933 1.821674 -0.640572 38.488672 0.62988495E+03 0.15761341E+05 9.106293 7.817983 0.385722 2.141689 0.997579 29.488963 79.209465 0.672690 0.363881 -1.134597 0.013473 -0.018918 0.071159 0.074854 0.015257 -0.049558 0.058634 -0.030330 -0.215126 -0.114924 0.039921 0.075003 10.549719 9.149530 -2.114233 -3.118830 9.436780 3.228894 13.062846 -0.000091 337 O 1.483918 11.725927 21.577991 -0.458198 28.888854 0.43372378E+03 0.98857387E+04 7.395992 6.410950 0.554558 2.219485 0.999317 26.719127 68.484660 0.756219 0.355355 -1.141406 0.018455 -0.021168 -0.043716 0.051959 -0.023491 -0.010059 0.003589 0.025052 -0.195976 -0.066260 0.006100 0.060159 8.038251 9.281273 -2.176318 -2.875659 5.833180 2.012604 9.000299 0.248097 338 O 0.736777 1.462862 12.884211 -0.718176 52.690679 0.76182442E+03 0.20046604E+05 11.308656 8.691883 0.031477 2.007348 0.997145 31.273059 86.926641 0.625916 0.371881 -1.125317 -0.056646 0.078709 -0.041852 0.105619 -0.051396 -0.016689 0.037213 0.027369 0.283363 -0.102435 -0.006348 0.108782 13.767059 15.517060 -6.705502 1.143510 17.761634 -2.440081 8.022482 -0.000055 339 O 8.129985 1.942660 12.178299 -0.680839 43.877791 0.64017345E+03 0.16120285E+05 10.003719 7.924219 0.156354 2.071756 0.995749 29.767846 80.807353 0.661279 0.367829 -1.128979 0.044743 0.085625 -0.004683 0.096724 -0.009386 -0.016005 0.029397 0.109532 0.118820 -0.081944 0.022313 0.059631 12.029820 17.241854 4.485011 -0.904160 11.705306 -0.649985 7.142299 0.000253 340 O 1.564944 11.842167 1.821674 -0.640572 38.488670 0.62988490E+03 0.15761340E+05 9.106293 7.817983 0.385722 2.141689 0.997579 29.488961 79.209462 0.672689 0.363881 -1.134597 -0.013473 0.018918 0.071159 0.074854 0.015257 0.049558 -0.058634 -0.030330 -0.215126 -0.114924 0.039921 0.075003 10.549719 9.149530 -2.114234 3.118831 9.436781 -3.228895 13.062847 -0.000091 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.387570 The total net atomic charge of the unit cell is -0.000007 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 175956 The rms potential error without charges in kcal/mol is= 3.60952 The rms potential error with partial charges in kcal/mol is= 0.35773 The RRMSE value at monopole order= 0.09911 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.36516 The RRMSE value at monopole order with cloud penetration is= 0.10116 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33821 The RRMSE value at dipole order= 0.09370 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32481 The RRMSE value at dipole order with cloud penetration= 0.08999 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.